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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 请教各位老师，甲基苯基与它的无序部分成镜像对称，这种情况该如何处理？
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calebby

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[求助] 请教各位老师，甲基苯基与它的无序部分成镜像对称，这种情况该如何处理？ 已有2人参与

如果，结构中有一个甲基苯基无序，并且与它无序的部分成镜像对称，请问这种情况该如何处理？自己折腾了好长时间还是没处理好，只好厚着脸皮上小木虫求助了，数据已经上传到附件。
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1楼 2014-11-17 16:30:39
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wang#zheng

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【答案】应助回帖

感谢参与，应助指数 +1
Bond precision: C-C = 0.0049 A Wavelength=0.71073
Cell: a=9.5491(5) b=15.3287(8) c=16.2239(9)
alpha=104.335(1) beta=101.972(1) gamma=97.365(1)
Temperature: 296 K
Calculated Reported
Volume 2210.0(2) 2210.0(2)
Space group P -1 ?
Hall group -P 1 ?
Moiety formula
4(C19 H25 B N2 O5 S), C H
Cl3
?
Sum formula C77 H101 B4 Cl3 N8 O20 S4 C77 H101 B4 Cl3 N8 O20 S4
Mr 1736.49 1736.49
Dx,g cm-3 1.305 1.305
Z 1 1
Mu (mm-1) 0.269 0.269
F000 914.0 914.0
F000’ 915.34
h,k,lmax 11,18,19 11,18,19
Nref 7989 7960
Tmin,Tmax
Tmin’
Correction method= Not given
Data completeness= 0.996 Theta(max)= 25.210
R(reflections)= 0.0501( 5635) wR2(reflections)= 0.1483( 7960)
S = 1.046 Npar= 681
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
Alert level C
PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do !
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check
PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check
PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ..... 3.3 prolat
PLAT213_ALERT_2_C Atom C24 has ADP max/min Ratio ..... 3.5 prolat
PLAT213_ALERT_2_C Atom C35B has ADP max/min Ratio ..... 3.3 prolat
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 4.1 Ratio
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.2 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.2 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.0 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C13B .. 0.20 Ang.
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O2 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O6 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C1 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C4 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C20 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C23 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... B2 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.8 Note
PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C13B -C18B 1.37 Ang.
PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C32A -C37A 1.37 Ang.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0049
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3楼2014-11-17 21:11:35
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匿名

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感谢参与，应助指数 +1
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2楼2014-11-17 20:36:23
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wang#zheng

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【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
calebby: 金币+50, ★★★★★最佳答案 2014-11-17 21:29:48
gggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggg
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  • 附件 1 : 1.cif
    • 2014-11-17 21:17:09, 26.27 K
4楼2014-11-17 21:17:31
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calebby

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引用回帖:
4楼: Originally posted by wang#zheng at 2014-11-17 21:17:31
gggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggggg

非常感谢您的无私帮助。
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5楼2014-11-17 21:29:36
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